Modeling and NMR Studies of Somè Polycyclic Aromatic Hydrocarbons
| Autor: | Benjamin F. Plummer |
|---|---|
| Rok vydání: | 1994 |
| Předmět: |
Polymers and Plastics
Molecular model Chemistry Chemical shift Organic Chemistry Analytical chemistry Astrophysics::Cosmology and Extragalactic Astrophysics Spectral line Computational chemistry Electromagnetic shielding Materials Chemistry Proton NMR Spin (physics) Anisotropy Two-dimensional nuclear magnetic resonance spectroscopy Astrophysics::Galaxy Astrophysics |
| Zdroj: | Polycyclic Aromatic Compounds. 4:25-39 |
| ISSN: | 1563-5333 1040-6638 |
| DOI: | 10.1080/10406639408034798 |
| Popis: | The utility of molecular modeling in interpreting the 1H NMR spectra of selected polycyclic aromatic hydrocarbons that are deformed from their normal geometries is illustrated. The application of COSY and NOESY 1H NMR spectra in conjunction with the predicted geometries of these compounds is presented as an aid to the assignment of chemical shifts and spin spin coupling interactions. It is shown that chemical intuition about anisotropic shielding effects in magnetic resonance spectra must be used with caution. Computational modeling of the three dimensional structure of PAH is a useful tool for understanding the spectroscopic and chemical behavior of PAH. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|